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(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2R,5R,6S)-6-methyl-5-propan-2-yl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 278f2dce-cc27-419c-9aa7-8ffa7c064c04
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2R,5R,6S)-6-methyl-5-propan-2-yl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H68O14/c1-19(2)23(21(4)16-52-37-34(49)30(45)26(43)17-53-37)9-8-20(3)29-32(47)33(48)36-40(29,6)13-11-28-39(5)12-10-22(14-24(39)25(42)15-41(28,36)50)55-38-35(51-7)31(46)27(44)18-54-38/h8-9,14,19-23,25-38,42-50H,10-13,15-18H2,1-7H3/b9-8+/t20-,21-,22+,23+,25-,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+/m1/s1
InChI Key NYUXWEPIGQEPET-UBKPSMHSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O14
Molecular Weight 785.00 g/mol
Exact Mass 784.46090684 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2R,5R,6S)-6-methyl-5-propan-2-yl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.66% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.48% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.96% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 92.63% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.41% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.87% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.50% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.24% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.76% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.50% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.92% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.14% 89.44%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.00% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.48% 92.62%
CHEMBL5028 O14672 ADAM10 81.22% 97.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.53% 95.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21589287
LOTUS LTS0208493
wikiData Q105187705